Fenilbenzotiazois como sonda espectroscópica para biomoléculas : cálculo de propriedades estruturais e eletrônicas

Abstract

The cases of cancer have significantly increased worldwide. Among the various types of cancer, breast cancer has been highlighted by the high rates in the women aged 40-59 years. Currently, despite the availability of chemotherapy, radiotherapy and hormonotherapy, some enzymes of the kinase class have been exploited as therapeutic targets against breast cancer, for example, the Tyrosine kinase and Phosphatidylinositol 3- kinase enzymes. Benzothiazoles derivatives are potent inhibitors of kinases enzymes, in addition, some of these derivatives, the phenylbenzothiazoles compounds, are highly selective and have antitumoral activity in vitro and in vivo, highlighting the 2- (4'-aminophenyl)benzothiazole (ABT) compound, that displays in vitro nanomolar activity against some breast cancer cells in humans. Another member of the class phenylbenzothiazoles, the 2- (2'-hydroxyphenyl) benzothiazole (HBT), also has been extensively explored due to its fluorescent characteristics in certain environments. Besides this fluorescent characteristic, some benzothiazole derivatives can also coordinate with radioisotopes (e.g. 99Tc) and act as radiopharmaceuticals, which are drugs containing a radionuclide, and are often used in nuclear medicine for the diagnosis or treatment of various diseases, including cancer. Thus, in this work we have theoretically obtained the spectroscopic parameters of fluorescence and NMR in order to investigate the structural and electronic properties of phenylbenzothiazoles. The results indicate that these compounds can be used as spectroscopic probes for biomolecules. In this sense, it is suggested that the application of these compounds in the nuclear medicine diagnosis of breast cancer can be promising.